Structure of PDB 8day Chain A Binding Site BS02

Receptor Information

>8day Chain A (length=398) Species: 5127 (Fusarium fujikuroi)

QSVWKTLNKWLPPLSRDKDWWWKTLGPQINTLLTEADYDLNERYEALLLL
YRWVVPEMGPRPRSSVAPSKSFMTDDHSPIEYSWKWISGNKKPEIRYAVE
LVSPLAGSKQDPFNQIPTRNLVYNLAKIIPELDLTWFEHFWHELLGPGSP
LTKGSTVFAALEMLHGHLSVKVYFIPVETPDFSAWHQIKHAIEASGCPNL
EALNHVDAYLSSHDDGRQLRPFMLAIDLVEPAASRLKIYARSNQTSFRFV
RDVMTIGGLRTDLDRSIEKFSDLWKRALGLDPDTPPEDELPKVDHLTSGA
VFNFDVAPKSQIPEVKAYIPVRHYANNDLQAALGLIGYLEDHGHGGYSQS
YLRGLDMLAPSGQLDQATGVQTYFAVACQGEDLSLTSYLNPQFYAAFQ

Ligand information

• Ligand ID: DST
• InChI: InChI=1S/C5H12O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)
• InChIKey: ZWFWSISPSBLNGO-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(=CCSP(=O)(O)OP(=O)(O)O)C
  OpenEye OEToolkits 2.0.7: CC(=CCS[P@@](=O)(O)OP(=O)(O)O)C
  ACDLabs 12.01: OP(O)(=O)OP(O)(=O)SC\C=C(\C)C
  CACTVS 3.385: CC(C)=CCS[P](O)(=O)O[P](O)(O)=O
• Formula: C5 H12 O6 P2 S
• Name: DIMETHYLALLYL S-THIOLODIPHOSPHATE;
  DMASPP;
  DMAPP;
  DMADP;
  Dimethylallyl pyrophosphate;
  dimethylallyl diphosphate;
  isoprenyl pyrophosphate
• PDB chain: 8day Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8day Structural Basis of Substrate Promiscuity and Catalysis by the Reverse Prenyltransferase N -Dimethylallyl-l-tryptophan Synthase from Fusarium fujikuroi .
• Resolution: 2.55 Å
• Binding residue (original residue number in PDB): E90 R105 K187 Y189 R251 K253 Y255 K332 Y334 Y404
• Binding residue (residue number reindexed from 1): E81 R96 K171 Y173 R235 K237 Y239 K316 Y318 Y388
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.5.1.-

Gene Ontology

Molecular Function

• GO:0016740 transferase activity
• GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups

Biological Process

• GO:0009820 alkaloid metabolic process

External links

• PDB: RCSB:8day, PDBe:8day, PDBj:8day
• PDBsum: 8day
• PubMed: 36084241
• UniProt: S0EH60|DMAT1_GIBF5 Dimethylallyltryptophan synthase 1 (Gene Name=DMATS1)